[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

C12H11ClN2O5 — CID 7981215

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-5-4-8(13)6-10(9)15(18)19/h2-6H,7H2,1H3,(H,14,16)/b3-2+
InChIKeyYNPZFZYHWJTGAE-NSCUHMNNSA-N
MW298.68 g/mol
LogP2.31
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 7981215) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID7981215
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-5-4-8(13)6-10(9)15(18)19/h2-6H,7H2,1H3,(H,14,16)/b3-2+
InChIKeyYNPZFZYHWJTGAE-NSCUHMNNSA-N
XLogP2.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543754
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (CID 7981215) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is YNPZFZYHWJTGAE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-2-3-12(17)20-7-11(16)14-9-5-4-8(13)6-10(9)15(18)19/h2-6H,7H2,1H3,(H,14,16)/b3-2+.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 298.68 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 7981215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).